SCHEMBL3672985

SCHEMBL3672985

[Li]c1c(Br)ccc2c1OCO2

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AOC3 Q16853 4/20 0.50
TXNRD1 Q16881 1/20 0.37
TXNRD3 Q86VQ6 1/20 0.37
TXNRD2 Q9NNW7 1/20 0.37
ABCG2 Q9UNQ0 1/20 0.36
ALDH1A1 P00352 1/20 0.34
HSD17B10 Q99714 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
NQO2 P16083 3/20 0.33
CYP3A4 P08684 1/20 0.33
KDM4E B2RXH2 1/20 0.33
NPC1 O15118 1/20 0.33
MAPT P10636 1/20 0.33
RAB9A P51151 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
CYP19A1 P11511 2/20 0.33
KMT2A Q03164 1/20 0.33
ATM Q13315 1/20 0.33
BAD Q92934 1/20 0.32
MAOB P27338 1/20 0.32

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL30507560 0.75 AOC3 (0.50) AOC3TXNRD1TXNRD3TXNRD2ABCG2
SCHEMBL4031896 0.75 AOC3 (0.50) AOC3TXNRD1TXNRD3TXNRD2ABCG2
SCHEMBL1768456 0.75 AOC3 (0.50) AOC3TXNRD1TXNRD3TXNRD2ABCG2
SCHEMBL12865263 0.75 AOC3 (0.50) AOC3TXNRD1TXNRD3TXNRD2ABCG2
SCHEMBL4493536 0.75 AOC3 (0.50) AOC3TXNRD1TXNRD3TXNRD2ABCG2
SCHEMBL8468090 0.74 AOC3 (0.49) AOC3TXNRD1TXNRD3TXNRD2ABCG2
SCHEMBL863397 0.72 AOC3 (0.51) AOC3TXNRD1TXNRD3TXNRD2ABCG2
SCHEMBL17522052 0.71 AOC3 (0.63) AOC3TXNRD1TXNRD3TXNRD2ABCG2
SCHEMBL16793055 0.71 AOC3 (0.46) AOC3TXNRD1TXNRD3TXNRD2ABCG2
SCHEMBL13748595 0.71 AOC3 (0.46) AOC3TXNRD1TXNRD3TXNRD2ABCG2

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 16 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100041690-A1 Co-Administration of Dopamine-Receptor Binding Compounds DARPHARMA, INC. 2010-02-18 US disclosed
US-20070254906-A1 Method of Administration of Dopamine Receptor Agonists DARPHARMA, INC. (US) 2007-11-01 US disclosed
US-20070155720-A1 Co-administration of dopamine-receptor binding compounds DARPHARMA, INC. (US) 2007-07-05 US disclosed
EP-1414457-B1 CHIRAL DINAPSOLINE PURDUE RESEARCH FOUNDATION (US) 2007-06-20 EP disclosed
EP-1320367-A4 PROCESS FOR THE PREPARATION OF DINAPSOLINE PURDUE RESEARCH FOUNDATION (US) 2007-01-17 EP disclosed
EP-1699450-A2 CO-ADMINISTRATION OF DOPAMINE-RECEPTOR BINDING COMPOUNDS Darpharma, INC. (US) 2006-09-13 EP disclosed
US-7091212-B2 Chiral dinapsoline PURDUE RESEARCH FOUNDATION (US) 2006-08-15 US disclosed
WO-2006012640-A2 METHOD OF ADMINISTRATION OF DOPAMINE RECEPTOR AGONISTS DARPHARMA, INC. (US) 2006-02-02 WO disclosed
WO-2005062894-A2 CO-ADMINISTRATION OF DOPAMINE-RECEPTOR BINDING COMPOUNDS DARPHARMA, INC. (US) 2005-07-14 WO disclosed
EP-1414457-A4 CHIRAL DINAPSOLINE PURDUE RESEARCH FOUNDATION (US) 2004-12-29 EP disclosed
EP-1414457-A1 CHIRAL DINAPSOLINE PURDUE RESEARCH FOUNDATION (US) 2004-05-06 EP disclosed
US-20040063741-A1 Chiral dinapsoline SIT SING-YUEN (US) 2004-04-01 US disclosed
US-6645975-B1 Reducing, deprotecting and optionally alkylating chemical intermediates to form 8,9-dihydroxy-2,3,7,11b-tetrahydro-1H-naphtho(1,2,3-de)isoquinoline, used as dopamine receptor agonists PURDUE RESEARCH FOUNDATION 2003-11-11 US disclosed
EP-1320367-A1 PROCESS FOR THE PREPARATION OF DINAPSOLINE PURDUE RESEARCH FOUNDATION (US) 2003-06-25 EP disclosed
WO-2003013532-A1 CHIRAL DINAPSOLINE PURDUE RESEARCH FOUNDATION (US) 2003-02-20 WO disclosed
WO-2002013827-A1 PROCESS FOR THE PREPARATION OF DINAPSOLINE PURDUE RESEARCH FOUNDATION (US) 2002-02-21 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100041690-A1 Co-Administration of Dopamine-Receptor Binding Compounds DRD2, DRD1, DRD3 AOC3 1441/4885TXNRD1 1156/4885TXNRD3 1308/4885
US-20070254906-A1 Method of Administration of Dopamine Receptor Agonists ADRA1D, DRD2, CHRM3 AOC3 1193/4885TXNRD1 612/4885TXNRD3 933/4885
US-20040063741-A1 Chiral dinapsoline NAP1L1, DDAH1, NAP1L4 AOC3 1362/4885TXNRD1 3708/4885TXNRD3 3659/4885
US-20070155720-A1 Co-administration of dopamine-receptor binding compounds DRD2, DRD1, DRD3 AOC3 1418/4885TXNRD1 1159/4885TXNRD3 1313/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.